MultipoleElecEnergy.cc File Reference

Fixed multipole electrostatics using Jay Ponder's approach in Tinker/Amoeba. More...

#include <core/energy_methods/MultipoleElecEnergy.hh>
#include <core/energy_methods/MultipoleElecEnergyCreator.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/scoring/MultipoleElecPotential.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/MinimizationData.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/DenseEnergyContainer.hh>
#include <basic/datacache/CacheableData.hh>
#include <basic/datacache/BasicDataCache.hh>
#include <basic/prof.hh>
#include <basic/Tracer.hh>
#include <core/pose/Pose.hh>
#include <core/pose/datacache/CacheableDataType.hh>
#include <core/conformation/RotamerSetBase.hh>
#include <core/conformation/RotamerSetCacheableDataType.hh>
#include <numeric/xyz.io.hh>
#include <utility/vector1.hh>

Classes
class	core::energy_methods::MultipoleElecResPairMinData

Namespaces
	core
	A class for reading in the atom type properties.
	core::energy_methods

Typedefs
using	core::energy_methods::MultipoleElecResPairMinDataOP = utility::pointer::shared_ptr< MultipoleElecResPairMinData >
using	core::energy_methods::MultipoleElecResPairMinDataCOP = utility::pointer::shared_ptr< const MultipoleElecResPairMinData >

Functions
static basic::Tracer	TR ("core.energy_methods.MultipoleElecEnergy")
core::scoring::MultipoleElecResidueInfo const &	core::energy_methods::retrieve_mp_residue_info (pose::Pose const &pose, Size const seqpos)
core::scoring::MultipoleElecResidueInfo &	core::energy_methods::retrieve_nonconst_mp_residue_info (pose::Pose &pose, Size const seqpos)
MultipoleElecResPairMinData &	core::energy_methods::retrieve_nonconst_mp_pairdata (core::scoring::ResPairMinimizationData &pairdata)
MultipoleElecResPairMinData const &	core::energy_methods::retrieve_mp_pairdata (core::scoring::ResPairMinimizationData const &pairdata)
core::scoring::MultipoleElecResidueInfo &	core::energy_methods::retrieve_nonconst_mp_resdata (core::scoring::ResSingleMinimizationData &resdata)
core::scoring::MultipoleElecResidueInfo const &	core::energy_methods::retrieve_mp_resdata (core::scoring::ResSingleMinimizationData const &resdata)
core::scoring::MultipoleElecResidueInfoCOP	core::energy_methods::retrieve_mp_resdata_ptr (core::scoring::ResSingleMinimizationData const &resdata)

Detailed Description

Fixed multipole electrostatics using Jay Ponder's approach in Tinker/Amoeba.

Author

Jim Havranek

Function Documentation

static basic::Tracer TR ( "core.energy_methods.MultipoleElecEnergy"  )

static